2,4-dihydroxy-N-[3-(trifluoromethyl)phenyl]benzenecarbothioamide

C14H10F3NO2S — CID 135513878

IUPAC2,4-dihydroxy-N-[3-(trifluoromethyl)phenyl]benzenecarbothioamide
SMILESOc1ccc(C(=S)Nc2cccc(C(F)(F)F)c2)c(O)c1
InChIInChI=1S/C14H10F3NO2S/c15-14(16,17)8-2-1-3-9(6-8)18-13(21)11-5-4-10(19)7-12(11)20/h1-7,19-20H,(H,18,21)
InChIKeyWSWMWGSREARZAW-UHFFFAOYSA-N
MW313.30 g/mol
LogP3.90
Rot. Bonds2

About 2,4-dihydroxy-N-[3-(trifluoromethyl)phenyl]benzenecarbothioamide

2,4-dihydroxy-N-[3-(trifluoromethyl)phenyl]benzenecarbothioamide (PubChem CID 135513878) has the molecular formula C14H10F3NO2S and a molecular weight of 313.30 g/mol. Its IUPAC name is 2,4-dihydroxy-N-[3-(trifluoromethyl)phenyl]benzenecarbothioamide.

Molecular Properties

Compound Name2,4-dihydroxy-N-[3-(trifluoromethyl)phenyl]benzenecarbothioamide
PubChem CID135513878
Molecular FormulaC14H10F3NO2S
Molecular Weight313.30 g/mol
Exact Mass313.04
IUPAC Name2,4-dihydroxy-N-[3-(trifluoromethyl)phenyl]benzenecarbothioamide
SMILESOc1ccc(C(=S)Nc2cccc(C(F)(F)F)c2)c(O)c1
InChIInChI=1S/C14H10F3NO2S/c15-14(16,17)8-2-1-3-9(6-8)18-13(21)11-5-4-10(19)7-12(11)20/h1-7,19-20H,(H,18,21)
InChIKeyWSWMWGSREARZAW-UHFFFAOYSA-N
XLogP3.90
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-N-[3-(trifluoromethyl)phenyl]benzenecarbothioamide?
The IUPAC name of 2,4-dihydroxy-N-[3-(trifluoromethyl)phenyl]benzenecarbothioamide (CID 135513878) is 2,4-dihydroxy-N-[3-(trifluoromethyl)phenyl]benzenecarbothioamide.
What is the SMILES notation for 2,4-dihydroxy-N-[3-(trifluoromethyl)phenyl]benzenecarbothioamide?
The canonical SMILES for 2,4-dihydroxy-N-[3-(trifluoromethyl)phenyl]benzenecarbothioamide is Oc1ccc(C(=S)Nc2cccc(C(F)(F)F)c2)c(O)c1.
What is the InChIKey of 2,4-dihydroxy-N-[3-(trifluoromethyl)phenyl]benzenecarbothioamide?
The InChIKey is WSWMWGSREARZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2S/c15-14(16,17)8-2-1-3-9(6-8)18-13(21)11-5-4-10(19)7-12(11)20/h1-7,19-20H,(H,18,21).
What are the key properties of 2,4-dihydroxy-N-[3-(trifluoromethyl)phenyl]benzenecarbothioamide?
2,4-dihydroxy-N-[3-(trifluoromethyl)phenyl]benzenecarbothioamide has a molecular weight of 313.30 g/mol, XLogP of 3.90, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-N-[3-(trifluoromethyl)phenyl]benzenecarbothioamide is sourced from PubChem (CID 135513878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).